4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine

C8H10N5+ — CID 123960520

IUPAC4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine
SMILESCc1ncncc1-n1cnc[n+]1C
InChIInChI=1S/C8H10N5/c1-7-8(3-9-4-11-7)13-6-10-5-12(13)2/h3-6H,1-2H3/q+1
InChIKeyFESAJHQIKLIZKY-UHFFFAOYSA-N
MW176.20 g/mol
LogP-0.20
Rot. Bonds1

About 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine

4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine (PubChem CID 123960520) has the molecular formula C8H10N5+ and a molecular weight of 176.20 g/mol. Its IUPAC name is 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine.

Molecular Properties

Compound Name4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine
PubChem CID123960520
Molecular FormulaC8H10N5+
Molecular Weight176.20 g/mol
Exact Mass176.09
IUPAC Name4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine
SMILESCc1ncncc1-n1cnc[n+]1C
InChIInChI=1S/C8H10N5/c1-7-8(3-9-4-11-7)13-6-10-5-12(13)2/h3-6H,1-2H3/q+1
InChIKeyFESAJHQIKLIZKY-UHFFFAOYSA-N
XLogP-0.20
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine?
The IUPAC name of 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine (CID 123960520) is 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine.
What is the SMILES notation for 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine?
The canonical SMILES for 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine is Cc1ncncc1-n1cnc[n+]1C.
What is the InChIKey of 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine?
The InChIKey is FESAJHQIKLIZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N5/c1-7-8(3-9-4-11-7)13-6-10-5-12(13)2/h3-6H,1-2H3/q+1.
What are the key properties of 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine?
4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine has a molecular weight of 176.20 g/mol, XLogP of -0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-methyl-1,2,4-triazol-2-ium-1-yl)pyrimidine is sourced from PubChem (CID 123960520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).